4-chloro-N-(3-ethoxypropyl)-3-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide

C17H19ClN4O6 — CID 3431758

IUPAC4-chloro-N-(3-ethoxypropyl)-3-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide
SMILESCCOCCCN(CC(=O)Nc1ccon1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19ClN4O6/c1-2-27-8-3-7-21(11-16(23)19-15-6-9-28-20-15)17(24)12-4-5-13(18)14(10-12)22(25)26/h4-6,9-10H,2-3,7-8,11H2,1H3,(H,19,20,23)
InChIKeyDIZQEUSUBLBDKZ-UHFFFAOYSA-N
MW410.81 g/mol
LogP2.74
Rot. Bonds10

About 4-chloro-N-(3-ethoxypropyl)-3-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide

4-chloro-N-(3-ethoxypropyl)-3-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide (PubChem CID 3431758) has the molecular formula C17H19ClN4O6 and a molecular weight of 410.81 g/mol. Its IUPAC name is 4-chloro-N-(3-ethoxypropyl)-3-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-(3-ethoxypropyl)-3-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide
PubChem CID3431758
Molecular FormulaC17H19ClN4O6
Molecular Weight410.81 g/mol
Exact Mass410.10
IUPAC Name4-chloro-N-(3-ethoxypropyl)-3-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide
SMILESCCOCCCN(CC(=O)Nc1ccon1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19ClN4O6/c1-2-27-8-3-7-21(11-16(23)19-15-6-9-28-20-15)17(24)12-4-5-13(18)14(10-12)22(25)26/h4-6,9-10H,2-3,7-8,11H2,1H3,(H,19,20,23)
InChIKeyDIZQEUSUBLBDKZ-UHFFFAOYSA-N
XLogP2.74
TPSA127.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.81
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethoxypropyl)-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]hexanamide
CID 4080850
N-(3-ethoxypropyl)-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 3568028
N-(3-ethoxypropyl)-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]cyclopentanecarboxamide
CID 42771710
2-chloro-N-hexyl-4-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide
CID 42769043
2-[(3,4-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-(1,2-oxazol-3-yl)acetamide
CID 42771761
N-(3-methoxypropyl)-4-methyl-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide
CID 42771623
2-[3-ethoxypropyl-[(4-methylphenyl)carbamoyl]amino]-N-(1,2-oxazol-3-yl)acetamide
CID 4205625
4-butyl-N-hexyl-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide
CID 3705087
4-chloro-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-3-nitrobenzamide
CID 7769709
N-(3-methylbutyl)-3-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide
CID 4078312
2-[3-ethoxypropyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(1,2-oxazol-3-yl)acetamide
CID 4138130
N-butyl-4-chloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 4298332

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-ethoxypropyl)-3-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide?
The IUPAC name of 4-chloro-N-(3-ethoxypropyl)-3-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide (CID 3431758) is 4-chloro-N-(3-ethoxypropyl)-3-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide.
What is the SMILES notation for 4-chloro-N-(3-ethoxypropyl)-3-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide?
The canonical SMILES for 4-chloro-N-(3-ethoxypropyl)-3-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide is CCOCCCN(CC(=O)Nc1ccon1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-(3-ethoxypropyl)-3-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide?
The InChIKey is DIZQEUSUBLBDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O6/c1-2-27-8-3-7-21(11-16(23)19-15-6-9-28-20-15)17(24)12-4-5-13(18)14(10-12)22(25)26/h4-6,9-10H,2-3,7-8,11H2,1H3,(H,19,20,23).
What are the key properties of 4-chloro-N-(3-ethoxypropyl)-3-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide?
4-chloro-N-(3-ethoxypropyl)-3-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide has a molecular weight of 410.81 g/mol, XLogP of 2.74, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-ethoxypropyl)-3-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide is sourced from PubChem (CID 3431758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).